@complat/react-spectra-editor 1.0.0-rc2 → 1.0.0-rc20.patch-1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/README.md +16 -0
- package/dist/__tests__/fixtures/aif_jcamp_1.js +136 -0
- package/dist/__tests__/fixtures/aif_jcamp_2.js +122 -0
- package/dist/__tests__/fixtures/backup/nmr1h_a.js +3518 -0
- package/dist/__tests__/fixtures/backup/xrd_jcamp_1.js +10705 -0
- package/dist/__tests__/fixtures/cds_jcamp.js +861 -0
- package/dist/__tests__/fixtures/compare_ir_1_jcamp.js +585 -0
- package/dist/__tests__/fixtures/compare_ir_2_jcamp.js +515 -0
- package/dist/__tests__/fixtures/compare_uv_vis_jcamp.js +640 -0
- package/dist/__tests__/fixtures/cyclic_voltammetry_1.js +778 -0
- package/dist/__tests__/fixtures/cyclic_voltammetry_2.js +758 -0
- package/dist/__tests__/fixtures/cyclic_voltammetry_3.js +759 -0
- package/dist/__tests__/fixtures/dls_acf_jcamp.js +148 -0
- package/dist/__tests__/fixtures/dls_intensity_jcamp.js +151 -0
- package/dist/__tests__/fixtures/emissions_jcamp.js +883 -0
- package/dist/__tests__/fixtures/hplc_uvvis_jcamp.js +638 -0
- package/dist/__tests__/fixtures/hplc_uvvis_jcamp_2.js +221 -0
- package/dist/__tests__/fixtures/ir_jcamp.js +148 -0
- package/dist/__tests__/fixtures/ir_result.js +46 -0
- package/dist/__tests__/fixtures/ir_svg.js +8 -0
- package/dist/__tests__/fixtures/ms_jcamp.js +64 -0
- package/dist/__tests__/fixtures/nmr13c_dept_jcamp.js +3543 -0
- package/dist/__tests__/fixtures/nmr13c_jcamp.js +1229 -0
- package/dist/__tests__/fixtures/nmr15n_jcamp.js +7177 -0
- package/dist/__tests__/fixtures/nmr19f_jcamp.js +6560 -0
- package/dist/__tests__/fixtures/nmr1h_2_jcamp.js +2005 -0
- package/dist/__tests__/fixtures/nmr1h_jcamp.js +4516 -0
- package/dist/__tests__/fixtures/nmr29si_jcamp.js +3029 -0
- package/dist/__tests__/fixtures/nmr31p_jcamp.js +3418 -0
- package/dist/__tests__/fixtures/nmr_result.js +68 -0
- package/dist/__tests__/fixtures/nmr_svg.js +8 -0
- package/dist/__tests__/fixtures/phenylalanin.js +142 -0
- package/dist/__tests__/fixtures/qDescValue.js +65 -0
- package/dist/__tests__/fixtures/raman_jcamp.js +410 -0
- package/dist/__tests__/fixtures/sec_1_jcamp.js +425 -0
- package/dist/__tests__/fixtures/sec_2_jcamp.js +407 -0
- package/dist/__tests__/fixtures/sec_3_jcamp.js +408 -0
- package/dist/__tests__/fixtures/sec_4_jcamp.js +407 -0
- package/dist/__tests__/fixtures/tga_jcamp.js +4157 -0
- package/dist/__tests__/fixtures/uv_vis_jcamp.js +249 -0
- package/dist/__tests__/fixtures/xrd_jcamp_1.js +436 -0
- package/dist/__tests__/fixtures/xrd_jcamp_2.js +955 -0
- package/dist/__tests__/fixtures/xrd_jcamp_3.js +1871 -0
- package/dist/__tests__/units/components/panel/graph_selection.test.js +72 -0
- package/dist/__tests__/units/components/panel/peaks.test.js +87 -0
- package/dist/actions/curve.js +15 -14
- package/dist/actions/cyclic_voltammetry.js +40 -60
- package/dist/actions/edit_peak.js +8 -12
- package/dist/actions/forecast.js +16 -24
- package/dist/actions/integration.js +12 -18
- package/dist/actions/jcamp.js +16 -24
- package/dist/actions/layout.js +4 -6
- package/dist/actions/manager.js +20 -30
- package/dist/actions/meta.js +4 -6
- package/dist/actions/multiplicity.js +24 -36
- package/dist/actions/scan.js +12 -18
- package/dist/actions/shift.js +8 -12
- package/dist/actions/status.js +12 -18
- package/dist/actions/submit.js +16 -24
- package/dist/actions/threshold.js +20 -30
- package/dist/actions/ui.js +25 -31
- package/dist/actions/wavelength.js +4 -6
- package/dist/app.js +25 -23
- package/dist/components/cmd_bar/01_viewer.js +24 -34
- package/dist/components/cmd_bar/02_zoom.js +18 -28
- package/dist/components/cmd_bar/03_peak.js +50 -66
- package/dist/components/cmd_bar/04_integration.js +70 -84
- package/dist/components/cmd_bar/05_multiplicity.js +42 -56
- package/dist/components/cmd_bar/06_undo_redo.js +22 -36
- package/dist/components/cmd_bar/07_pecker.js +24 -34
- package/dist/components/cmd_bar/common.js +11 -7
- package/dist/components/cmd_bar/index.js +17 -23
- package/dist/components/cmd_bar/r01_layout.js +79 -56
- package/dist/components/cmd_bar/r02_scan.js +70 -87
- package/dist/components/cmd_bar/r03_threshold.js +54 -68
- package/dist/components/cmd_bar/r04_submit.js +71 -83
- package/dist/components/cmd_bar/r05_submit_btn.js +64 -72
- package/dist/components/cmd_bar/r06_predict_btn.js +142 -152
- package/dist/components/cmd_bar/r07_wavelength_btn.js +28 -36
- package/dist/components/cmd_bar/tri_btn.js +91 -113
- package/dist/components/common/chem.js +2 -3
- package/dist/components/common/comps.js +2 -2
- package/dist/components/common/draw.js +30 -11
- package/dist/components/d3_line/index.js +154 -176
- package/dist/components/d3_line/line_focus.js +595 -739
- package/dist/components/d3_multi/index.js +153 -174
- package/dist/components/d3_multi/multi_focus.js +725 -850
- package/dist/components/d3_rect/index.js +112 -134
- package/dist/components/d3_rect/rect_focus.js +163 -208
- package/dist/components/forecast/comps.js +60 -68
- package/dist/components/forecast/ir_comps.js +49 -56
- package/dist/components/forecast/ir_viewer.js +61 -68
- package/dist/components/forecast/nmr_comps.js +62 -72
- package/dist/components/forecast/nmr_viewer.js +59 -68
- package/dist/components/forecast/section_loading.js +39 -63
- package/dist/components/forecast_viewer.js +109 -119
- package/dist/components/multi_jcamps_viewer.js +97 -113
- package/dist/components/panel/compare.js +183 -192
- package/dist/components/panel/cyclic_voltamery_data.js +149 -165
- package/dist/components/panel/graph_selection.js +143 -132
- package/dist/components/panel/index.js +112 -144
- package/dist/components/panel/info.js +125 -132
- package/dist/components/panel/multiplicity.js +215 -223
- package/dist/components/panel/multiplicity_coupling.js +108 -136
- package/dist/components/panel/multiplicity_select.js +43 -51
- package/dist/components/panel/peaks.js +130 -132
- package/dist/constants/action_type.js +23 -39
- package/dist/constants/list_layout.js +7 -4
- package/dist/constants/list_shift.js +117 -103
- package/dist/constants/list_ui.js +3 -6
- package/dist/constants/list_wavelength.js +7 -8
- package/dist/fn.js +2 -3
- package/dist/helpers/brush.js +49 -65
- package/dist/helpers/calc.js +2 -4
- package/dist/helpers/carbonFeatures.js +22 -20
- package/dist/helpers/cfg.js +49 -67
- package/dist/helpers/chem.js +450 -393
- package/dist/helpers/compass.js +92 -83
- package/dist/helpers/converter.js +52 -65
- package/dist/helpers/extractParams.js +60 -52
- package/dist/helpers/extractPeaksEdit.js +29 -25
- package/dist/helpers/focus.js +2 -6
- package/dist/helpers/format.js +416 -361
- package/dist/helpers/init.js +41 -37
- package/dist/helpers/integration.js +18 -21
- package/dist/helpers/mount.js +57 -61
- package/dist/helpers/multiplicity.js +19 -24
- package/dist/helpers/multiplicity_calc.js +39 -50
- package/dist/helpers/multiplicity_complat.js +21 -47
- package/dist/helpers/multiplicity_manual.js +49 -55
- package/dist/helpers/multiplicity_verify_basic.js +108 -111
- package/dist/helpers/shift.js +15 -23
- package/dist/helpers/zoom.js +7 -11
- package/dist/index.js +680 -630
- package/dist/layer_content.js +40 -43
- package/dist/layer_init.js +162 -184
- package/dist/layer_prism.js +38 -41
- package/dist/reducers/index.js +2 -3
- package/dist/reducers/reducer_curve.js +35 -26
- package/dist/reducers/reducer_edit_peak.js +122 -98
- package/dist/reducers/reducer_forecast.js +57 -44
- package/dist/reducers/reducer_integration.js +135 -103
- package/dist/reducers/reducer_jcamp.js +49 -44
- package/dist/reducers/reducer_layout.js +5 -6
- package/dist/reducers/reducer_manager.js +5 -6
- package/dist/reducers/reducer_meta.js +5 -6
- package/dist/reducers/reducer_multiplicity.js +100 -77
- package/dist/reducers/reducer_scan.js +17 -20
- package/dist/reducers/reducer_shift.js +115 -70
- package/dist/reducers/reducer_simulation.js +7 -8
- package/dist/reducers/reducer_status.js +5 -6
- package/dist/reducers/reducer_submit.js +12 -15
- package/dist/reducers/reducer_threshold.js +5 -6
- package/dist/reducers/reducer_ui.js +5 -6
- package/dist/reducers/reducer_voltammetry.js +156 -96
- package/dist/reducers/reducer_wavelength.js +5 -6
- package/dist/reducers/undo_redo_config.js +3 -5
- package/dist/sagas/index.js +2 -15
- package/dist/sagas/saga_edit_peak.js +54 -68
- package/dist/sagas/saga_manager.js +86 -130
- package/dist/sagas/saga_meta.js +25 -31
- package/dist/sagas/saga_multi_entities.js +40 -103
- package/dist/sagas/saga_multiplicity.js +336 -406
- package/dist/sagas/saga_ui.js +296 -475
- package/dist/setupTests.js +8 -0
- package/dist/third_party/jAnalyzer.js +66 -67
- package/dist/third_party/peakInterval.js +34 -34
- package/package.json +14 -14
- package/dist/components/cmd_bar/03_peak_bk.js +0 -139
- package/dist/components/cmd_bar/04_integration_bk.js +0 -180
- package/dist/components/cmd_bar/05_multiplicity_bk.js +0 -131
- package/dist/components/cmd_bar/r01_layout_bk.js +0 -186
- package/dist/components/cmd_bar/r06_predict_btn_bk.js +0 -220
- package/dist/components/d3_line/line_focus_bk.js +0 -825
- package/dist/components/d3_multi/index_bk.js +0 -210
- package/dist/components/d3_multi/multi_focus_bk.js +0 -533
- package/dist/components/panel/compare_bk.js +0 -256
- package/dist/components/panel/cyclic_voltamery_data_bk.js +0 -292
- package/dist/components/panel/index_bk.js +0 -178
- package/dist/components/panel/info_bk.js +0 -235
- package/dist/components/panel/multiplicity_bk.js +0 -280
- package/dist/helpers/carbonFeatures_bk.js +0 -45
- package/dist/helpers/cfg_bk.js +0 -80
- package/dist/helpers/chem_bk.js +0 -787
- package/dist/helpers/compass_bk.js +0 -149
- package/dist/helpers/converter_bk.js +0 -96
- package/dist/helpers/extractPeaksEdit_bk.js +0 -53
- package/dist/helpers/format_bk.js +0 -497
- package/dist/index_bk.js +0 -640
- package/dist/layer_content_bk.js +0 -105
- package/dist/layer_init_bk.js +0 -235
- package/dist/layer_prism_bk.js +0 -133
- package/dist/reducers/reducer_edit_peak_bk.js +0 -108
- package/dist/reducers/reducer_integration_bk.js +0 -134
- package/dist/reducers/reducer_jcamp_bk.js +0 -71
- package/dist/reducers/reducer_multiplicity_bk.js +0 -126
- package/dist/reducers/reducer_shift_bk.js +0 -88
- package/dist/reducers/reducer_voltammetry_bk.js +0 -287
- package/dist/sagas/saga_edit_peak_bk.js +0 -73
- package/dist/sagas/saga_multi_entities_bk.js +0 -106
- package/dist/sagas/saga_multiplicity_bk.js +0 -351
- package/dist/sagas/saga_ui_bk.js +0 -453
package/dist/index.js
CHANGED
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"use strict";
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var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
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var _toConsumableArray2 = _interopRequireDefault(require("@babel/runtime/helpers/toConsumableArray"));
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var _createClass2 = _interopRequireDefault(require("@babel/runtime/helpers/createClass"));
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var _assertThisInitialized2 = _interopRequireDefault(require("@babel/runtime/helpers/assertThisInitialized"));
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var _inherits2 = _interopRequireDefault(require("@babel/runtime/helpers/inherits"));
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var _possibleConstructorReturn2 = _interopRequireDefault(require("@babel/runtime/helpers/possibleConstructorReturn"));
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var _getPrototypeOf2 = _interopRequireDefault(require("@babel/runtime/helpers/getPrototypeOf"));
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var _InputBase = _interopRequireDefault(require("@material-ui/core/InputBase"));
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var _sec_2_jcamp = _interopRequireDefault(require("./__tests__/fixtures/sec_2_jcamp"));
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var _sec_3_jcamp = _interopRequireDefault(require("./__tests__/fixtures/sec_3_jcamp"));
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var _sec_4_jcamp = _interopRequireDefault(require("./__tests__/fixtures/sec_4_jcamp"));
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var _aif_jcamp_ = _interopRequireDefault(require("./__tests__/fixtures/aif_jcamp_1"));
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var _aif_jcamp_2 = _interopRequireDefault(require("./__tests__/fixtures/aif_jcamp_2"));
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var _emissions_jcamp = _interopRequireDefault(require("./__tests__/fixtures/emissions_jcamp"));
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var _dls_acf_jcamp = _interopRequireDefault(require("./__tests__/fixtures/dls_acf_jcamp"));
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var _dls_intensity_jcamp = _interopRequireDefault(require("./__tests__/fixtures/dls_intensity_jcamp"));
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const nmr1HEntity = _app.FN.ExtractJcamp(_nmr1h_jcamp.default);
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const nmr1HEntity2 = _app.FN.ExtractJcamp(_nmr1h_2_jcamp.default);
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const nmr19FEntity = _app.FN.ExtractJcamp(_nmr19f_jcamp.default);
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const nmr31PEntity = _app.FN.ExtractJcamp(_nmr31p_jcamp.default);
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const nmr15NEntity = _app.FN.ExtractJcamp(_nmr15n_jcamp.default);
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const nmr29SiEntity = _app.FN.ExtractJcamp(_nmr29si_jcamp.default);
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const compIr1Entity = _app.FN.ExtractJcamp(_compare_ir_1_jcamp.default);
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const compIr2Entity = _app.FN.ExtractJcamp(_compare_ir_2_jcamp.default);
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const uvVisEntity = _app.FN.ExtractJcamp(_uv_vis_jcamp.default);
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const hplcUVVisEntity2 = _app.FN.ExtractJcamp(_hplc_uvvis_jcamp_.default);
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const cyclicVoltaEntity2 = _app.FN.ExtractJcamp(_cyclic_voltammetry_2.default);
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const cyclicVoltaEntity3 = _app.FN.ExtractJcamp(_cyclic_voltammetry_3.default);
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const dlsAcfEntity = _app.FN.ExtractJcamp(_dls_acf_jcamp.default);
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const dlsIntensityEntity = _app.FN.ExtractJcamp(_dls_intensity_jcamp.default);
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class DemoWriteIr extends _react.default.Component {
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this.writePeak = this.writePeak.bind(this);
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this.formatPks = this.formatPks.bind(this);
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+
this.formatMpy = this.formatMpy.bind(this);
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this.savePeaks = this.savePeaks.bind(this);
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this.predictOp = this.predictOp.bind(this);
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this.updatInput = this.updatInput.bind(this);
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this.loadEntity = this.loadEntity.bind(this);
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this.loadQuill = this.loadQuill.bind(this);
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this.onShowOthers = this.onShowOthers.bind(this);
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this.loadOthers = this.loadOthers.bind(this);
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this.onDescriptionChanged = this.onDescriptionChanged.bind(this);
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this.loadMultiEntities = this.loadMultiEntities.bind(this);
|
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109
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}
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(
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value: function onClick(typ) {
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var _this2 = this;
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return function () {
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_this2.setState({
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typ: typ,
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desc: '',
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predictions: false,
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molecule: ''
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});
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};
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}
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}, {
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key: "onShowOthers",
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value: function onShowOthers(jcamp) {
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this.setState({
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showOthers: true
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});
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}
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}, {
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key: "onDescriptionChanged",
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value: function onDescriptionChanged(content) {
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// console.log(content)
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onClick(typ) {
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return () => {
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112
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this.setState({
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typ,
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desc: '',
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predictions: false,
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molecule: ''
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});
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};
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}
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onShowOthers(jcamp) {
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// eslint-disable-line
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this.setState({
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showOthers: true
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});
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}
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onDescriptionChanged(content) {
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// console.log(content)
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this.setState({
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descChanged: content
|
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});
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}
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loadEntity() {
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const {
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typ
|
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} = this.state;
|
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|
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switch (typ) {
|
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|
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case 'nmr 1h':
|
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138
|
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return nmr1HEntity;
|
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|
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case 'nmr 13c':
|
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140
|
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return nmr13CEntity;
|
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|
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case 'nmr 13c dept':
|
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142
|
+
return nmr13CDeptEntity;
|
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143
|
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case 'nmr 19f':
|
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144
|
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return nmr19FEntity;
|
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|
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case 'nmr 31p':
|
|
146
|
+
return nmr31PEntity;
|
|
147
|
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case 'nmr 15n':
|
|
148
|
+
return nmr15NEntity;
|
|
149
|
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case 'nmr 29si':
|
|
150
|
+
return nmr29SiEntity;
|
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|
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case 'ir':
|
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152
|
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return irEntity;
|
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153
|
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case 'raman':
|
|
154
|
+
return ramanEntity;
|
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155
|
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case 'uv/vis':
|
|
156
|
+
return uvVisEntity;
|
|
157
|
+
case 'hplc uv/vis':
|
|
158
|
+
return hplcUVVisEntity;
|
|
159
|
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case 'tga':
|
|
160
|
+
return tgaEntity;
|
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161
|
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case 'xrd':
|
|
162
|
+
return xrdEntity1;
|
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163
|
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case 'cyclic volta':
|
|
164
|
+
return cyclicVoltaEntity2;
|
|
165
|
+
case 'cds':
|
|
166
|
+
return cdsEntity;
|
|
167
|
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case 'sec':
|
|
168
|
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return secEntity1;
|
|
169
|
+
case 'aif':
|
|
170
|
+
return aifEntity1;
|
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171
|
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case 'emissions':
|
|
172
|
+
return emissionsEntity;
|
|
173
|
+
case 'dls acf':
|
|
174
|
+
return dlsAcfEntity;
|
|
175
|
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case 'dls intensity':
|
|
176
|
+
return dlsIntensityEntity;
|
|
177
|
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case 'ms':
|
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178
|
+
default:
|
|
179
|
+
return msEntity;
|
|
141
180
|
}
|
|
142
|
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}
|
|
143
|
-
|
|
144
|
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|
|
145
|
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|
|
146
|
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|
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|
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|
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148
|
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|
|
149
|
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|
|
150
|
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|
|
151
|
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|
|
152
|
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|
|
153
|
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|
|
154
|
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|
|
155
|
-
|
|
156
|
-
|
|
157
|
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|
|
158
|
-
|
|
159
|
-
|
|
160
|
-
|
|
161
|
-
|
|
162
|
-
|
|
163
|
-
|
|
164
|
-
return ramanEntity;
|
|
165
|
-
case 'uv/vis':
|
|
166
|
-
return uvVisEntity;
|
|
167
|
-
case 'hplc uv/vis':
|
|
168
|
-
return hplcUVVisEntity;
|
|
169
|
-
case 'tga':
|
|
170
|
-
return tgaEntity;
|
|
171
|
-
case 'xrd':
|
|
172
|
-
return xrdEntity1;
|
|
173
|
-
case 'cyclic volta':
|
|
174
|
-
return cyclicVoltaEntity2;
|
|
175
|
-
case 'cds':
|
|
176
|
-
return cdsEntity;
|
|
177
|
-
case 'sec':
|
|
178
|
-
return secEntity1;
|
|
179
|
-
case 'ms':
|
|
180
|
-
default:
|
|
181
|
-
return msEntity;
|
|
182
|
-
}
|
|
183
|
-
}
|
|
184
|
-
}, {
|
|
185
|
-
key: "loadMultiEntities",
|
|
186
|
-
value: function loadMultiEntities() {
|
|
187
|
-
var typ = this.state.typ;
|
|
188
|
-
switch (typ) {
|
|
189
|
-
case 'cyclic volta':
|
|
190
|
-
return [cyclicVoltaEntity1, cyclicVoltaEntity2, cyclicVoltaEntity3];
|
|
191
|
-
case 'multi':
|
|
192
|
-
return [nmr1HEntity, nmr1HEntity2];
|
|
193
|
-
case 'multi hplc':
|
|
194
|
-
return [hplcUVVisEntity, hplcUVVisEntity2];
|
|
195
|
-
case 'multi ir':
|
|
196
|
-
return [compIr1Entity, compIr2Entity];
|
|
197
|
-
case 'multi xrd':
|
|
198
|
-
return [xrdEntity1, xrdEntity2];
|
|
199
|
-
case 'sec':
|
|
200
|
-
return [secEntity1, secEntity2, secEntity3, secEntity4];
|
|
201
|
-
default:
|
|
202
|
-
return false;
|
|
203
|
-
}
|
|
204
|
-
}
|
|
205
|
-
}, {
|
|
206
|
-
key: "loadQuill",
|
|
207
|
-
value: function loadQuill() {
|
|
208
|
-
var typ = this.state.typ;
|
|
209
|
-
switch (typ) {
|
|
210
|
-
case 'nmr 1h':
|
|
211
|
-
return _qDescValue.q1H;
|
|
212
|
-
case 'nmr 13c':
|
|
213
|
-
return _qDescValue.q13C;
|
|
214
|
-
case 'nmr 13c dept':
|
|
215
|
-
return _qDescValue.q13C;
|
|
216
|
-
case 'ir':
|
|
217
|
-
return _qDescValue.qIR;
|
|
218
|
-
case 'nmr 19f':
|
|
219
|
-
case 'nmr 31p':
|
|
220
|
-
case 'nmr 15n':
|
|
221
|
-
case 'nmr 29si':
|
|
222
|
-
case 'raman':
|
|
223
|
-
case 'uv/vis':
|
|
224
|
-
case 'hplc uv/vis':
|
|
225
|
-
case 'tga':
|
|
226
|
-
case 'xrd':
|
|
227
|
-
case 'ms':
|
|
228
|
-
case 'cyclic volta':
|
|
229
|
-
case 'cds':
|
|
230
|
-
case 'sec':
|
|
231
|
-
default:
|
|
232
|
-
return false;
|
|
233
|
-
}
|
|
234
|
-
}
|
|
235
|
-
}, {
|
|
236
|
-
key: "loadOthers",
|
|
237
|
-
value: function loadOthers() {
|
|
238
|
-
var _this$state = this.state,
|
|
239
|
-
showOthers = _this$state.showOthers,
|
|
240
|
-
typ = _this$state.typ;
|
|
241
|
-
var isIr = typ === 'ir';
|
|
242
|
-
var isXRD = typ === 'xrd';
|
|
243
|
-
var others = showOthers ? isIr ? [compIr1Entity, compIr2Entity] : isXRD ? [xrdEntity2] : [compUvVisEntity] : [];
|
|
244
|
-
return {
|
|
245
|
-
others: others,
|
|
246
|
-
addOthersCb: this.onShowOthers
|
|
247
|
-
};
|
|
181
|
+
}
|
|
182
|
+
loadMultiEntities() {
|
|
183
|
+
const {
|
|
184
|
+
typ
|
|
185
|
+
} = this.state;
|
|
186
|
+
switch (typ) {
|
|
187
|
+
case 'cyclic volta':
|
|
188
|
+
return [cyclicVoltaEntity1, cyclicVoltaEntity2, cyclicVoltaEntity3];
|
|
189
|
+
case 'multi':
|
|
190
|
+
return [nmr1HEntity, nmr1HEntity2];
|
|
191
|
+
case 'multi hplc':
|
|
192
|
+
return [hplcUVVisEntity, hplcUVVisEntity2];
|
|
193
|
+
case 'multi ir':
|
|
194
|
+
return [compIr1Entity, compIr2Entity];
|
|
195
|
+
case 'multi xrd':
|
|
196
|
+
return [xrdEntity1, xrdEntity2];
|
|
197
|
+
case 'sec':
|
|
198
|
+
return [secEntity1, secEntity2, secEntity3, secEntity4];
|
|
199
|
+
case 'aif':
|
|
200
|
+
return [aifEntity1, aifEntity2];
|
|
201
|
+
default:
|
|
202
|
+
return false;
|
|
248
203
|
}
|
|
249
|
-
}
|
|
250
|
-
|
|
251
|
-
|
|
252
|
-
|
|
204
|
+
}
|
|
205
|
+
loadQuill() {
|
|
206
|
+
const {
|
|
207
|
+
typ
|
|
208
|
+
} = this.state;
|
|
209
|
+
switch (typ) {
|
|
210
|
+
case 'nmr 1h':
|
|
211
|
+
return _qDescValue.q1H;
|
|
212
|
+
case 'nmr 13c':
|
|
213
|
+
return _qDescValue.q13C;
|
|
214
|
+
case 'nmr 13c dept':
|
|
215
|
+
return _qDescValue.q13C;
|
|
216
|
+
case 'ir':
|
|
217
|
+
return _qDescValue.qIR;
|
|
218
|
+
case 'nmr 19f':
|
|
219
|
+
case 'nmr 31p':
|
|
220
|
+
case 'nmr 15n':
|
|
221
|
+
case 'nmr 29si':
|
|
222
|
+
case 'raman':
|
|
223
|
+
case 'uv/vis':
|
|
224
|
+
case 'hplc uv/vis':
|
|
225
|
+
case 'tga':
|
|
226
|
+
case 'xrd':
|
|
227
|
+
case 'ms':
|
|
228
|
+
case 'cyclic volta':
|
|
229
|
+
case 'cds':
|
|
230
|
+
case 'sec':
|
|
231
|
+
case 'aif':
|
|
232
|
+
case 'emissions':
|
|
233
|
+
case 'dls acf':
|
|
234
|
+
case 'dls intensity':
|
|
235
|
+
default:
|
|
236
|
+
return false;
|
|
253
237
|
}
|
|
254
|
-
}
|
|
255
|
-
|
|
256
|
-
|
|
257
|
-
|
|
258
|
-
|
|
259
|
-
|
|
260
|
-
|
|
261
|
-
|
|
262
|
-
|
|
263
|
-
|
|
264
|
-
|
|
265
|
-
|
|
266
|
-
|
|
267
|
-
|
|
268
|
-
|
|
269
|
-
|
|
270
|
-
|
|
271
|
-
|
|
238
|
+
}
|
|
239
|
+
loadOthers() {
|
|
240
|
+
const {
|
|
241
|
+
showOthers,
|
|
242
|
+
typ
|
|
243
|
+
} = this.state;
|
|
244
|
+
const isIr = typ === 'ir';
|
|
245
|
+
const isXRD = typ === 'xrd';
|
|
246
|
+
const others = showOthers ? isIr ? [compIr1Entity, compIr2Entity] : isXRD ? [xrdEntity2] : [compUvVisEntity] : [];
|
|
247
|
+
return {
|
|
248
|
+
others,
|
|
249
|
+
addOthersCb: this.onShowOthers
|
|
250
|
+
};
|
|
251
|
+
}
|
|
252
|
+
rmDollarSign(target) {
|
|
253
|
+
return target.replace(/\$/g, '');
|
|
254
|
+
}
|
|
255
|
+
formatPks(_ref) {
|
|
256
|
+
let {
|
|
257
|
+
peaks,
|
|
258
|
+
layout,
|
|
259
|
+
shift,
|
|
260
|
+
isAscend,
|
|
261
|
+
decimal,
|
|
262
|
+
isIntensity,
|
|
263
|
+
integration,
|
|
264
|
+
waveLength
|
|
265
|
+
} = _ref;
|
|
266
|
+
const entity = this.loadEntity();
|
|
267
|
+
const {
|
|
268
|
+
features
|
|
269
|
+
} = entity;
|
|
270
|
+
const {
|
|
271
|
+
temperature
|
|
272
|
+
} = entity;
|
|
273
|
+
const {
|
|
274
|
+
maxY,
|
|
275
|
+
minY
|
|
276
|
+
} = Array.isArray(features) ? {} : features.editPeak || features.autoPeak;
|
|
277
|
+
const boundary = {
|
|
278
|
+
maxY,
|
|
279
|
+
minY
|
|
280
|
+
};
|
|
281
|
+
const body = _app.FN.peaksBody({
|
|
282
|
+
peaks,
|
|
283
|
+
layout,
|
|
284
|
+
decimal,
|
|
285
|
+
shift,
|
|
286
|
+
isAscend,
|
|
287
|
+
isIntensity,
|
|
288
|
+
boundary,
|
|
289
|
+
integration,
|
|
290
|
+
waveLength,
|
|
291
|
+
temperature
|
|
292
|
+
});
|
|
293
|
+
const wrapper = _app.FN.peaksWrapper(layout, shift);
|
|
294
|
+
const desc = this.rmDollarSign(wrapper.head) + body + wrapper.tail;
|
|
295
|
+
return desc;
|
|
296
|
+
}
|
|
297
|
+
formatMpy(_ref2) {
|
|
298
|
+
let {
|
|
299
|
+
multiplicity,
|
|
300
|
+
integration,
|
|
301
|
+
shift,
|
|
302
|
+
isAscend,
|
|
303
|
+
decimal,
|
|
304
|
+
layout
|
|
305
|
+
} = _ref2;
|
|
306
|
+
// obsv freq
|
|
307
|
+
const entity = this.loadEntity();
|
|
308
|
+
const {
|
|
309
|
+
features
|
|
310
|
+
} = entity;
|
|
311
|
+
const {
|
|
312
|
+
observeFrequency
|
|
313
|
+
} = Array.isArray(features) ? features[0] : features.editPeak || features.autoPeak;
|
|
314
|
+
const freq = observeFrequency[0];
|
|
315
|
+
const freqStr = freq ? `${parseInt(freq, 10)} MHz, ` : '';
|
|
316
|
+
// multiplicity
|
|
317
|
+
const {
|
|
318
|
+
refArea,
|
|
319
|
+
refFactor
|
|
320
|
+
} = integration;
|
|
321
|
+
const shiftVal = multiplicity.shift;
|
|
322
|
+
const ms = multiplicity.stack;
|
|
323
|
+
const is = integration.stack;
|
|
324
|
+
const macs = ms.map(m => {
|
|
325
|
+
const {
|
|
326
|
+
peaks,
|
|
327
|
+
mpyType,
|
|
328
|
+
xExtent
|
|
329
|
+
} = m;
|
|
330
|
+
const {
|
|
331
|
+
xL,
|
|
332
|
+
xU
|
|
333
|
+
} = xExtent;
|
|
334
|
+
const it = is.filter(i => i.xL === xL && i.xU === xU)[0] || {
|
|
335
|
+
area: 0
|
|
272
336
|
};
|
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273
|
-
|
|
274
|
-
|
|
275
|
-
|
|
276
|
-
|
|
277
|
-
|
|
278
|
-
|
|
279
|
-
|
|
280
|
-
|
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281
|
-
|
|
282
|
-
|
|
283
|
-
|
|
284
|
-
var desc = this.rmDollarSign(wrapper.head) + body + wrapper.tail;
|
|
285
|
-
return desc;
|
|
286
|
-
}
|
|
287
|
-
}, {
|
|
288
|
-
key: "formatMpy",
|
|
289
|
-
value: function formatMpy(_ref3) {
|
|
290
|
-
var multiplicity = _ref3.multiplicity,
|
|
291
|
-
integration = _ref3.integration,
|
|
292
|
-
shift = _ref3.shift,
|
|
293
|
-
isAscend = _ref3.isAscend,
|
|
294
|
-
decimal = _ref3.decimal,
|
|
295
|
-
layout = _ref3.layout;
|
|
296
|
-
// obsv freq
|
|
297
|
-
var entity = this.loadEntity();
|
|
298
|
-
var features = entity.features;
|
|
299
|
-
var _ref4 = Array.isArray(features) ? features[0] : features.editPeak || features.autoPeak,
|
|
300
|
-
observeFrequency = _ref4.observeFrequency;
|
|
301
|
-
var freq = observeFrequency[0];
|
|
302
|
-
var freqStr = freq ? "".concat(parseInt(freq, 10), " MHz, ") : '';
|
|
303
|
-
// multiplicity
|
|
304
|
-
var refArea = integration.refArea,
|
|
305
|
-
refFactor = integration.refFactor;
|
|
306
|
-
var shiftVal = multiplicity.shift;
|
|
307
|
-
var ms = multiplicity.stack;
|
|
308
|
-
var is = integration.stack;
|
|
309
|
-
var macs = ms.map(function (m) {
|
|
310
|
-
var peaks = m.peaks,
|
|
311
|
-
mpyType = m.mpyType,
|
|
312
|
-
xExtent = m.xExtent;
|
|
313
|
-
var xL = xExtent.xL,
|
|
314
|
-
xU = xExtent.xU;
|
|
315
|
-
var it = is.filter(function (i) {
|
|
316
|
-
return i.xL === xL && i.xU === xU;
|
|
317
|
-
})[0] || {
|
|
318
|
-
area: 0
|
|
319
|
-
};
|
|
320
|
-
var area = it.area * refFactor / refArea; // eslint-disable-line
|
|
321
|
-
var center = _app.FN.calcMpyCenter(peaks, shiftVal, mpyType);
|
|
322
|
-
var xs = m.peaks.map(function (p) {
|
|
323
|
-
return p.x;
|
|
324
|
-
}).sort(function (a, b) {
|
|
325
|
-
return a - b;
|
|
326
|
-
});
|
|
327
|
-
var _ref5 = isAscend ? [0, xs.length - 1] : [xs.length - 1, 0],
|
|
328
|
-
_ref6 = (0, _slicedToArray2.default)(_ref5, 2),
|
|
329
|
-
aIdx = _ref6[0],
|
|
330
|
-
bIdx = _ref6[1];
|
|
331
|
-
var mxA = mpyType === 'm' ? (xs[aIdx] - shiftVal).toFixed(decimal) : 0;
|
|
332
|
-
var mxB = mpyType === 'm' ? (xs[bIdx] - shiftVal).toFixed(decimal) : 0;
|
|
333
|
-
return Object.assign({}, m, {
|
|
334
|
-
area: area,
|
|
335
|
-
center: center,
|
|
336
|
-
mxA: mxA,
|
|
337
|
-
mxB: mxB
|
|
338
|
-
});
|
|
339
|
-
}).sort(function (a, b) {
|
|
340
|
-
return isAscend ? a.center - b.center : b.center - a.center;
|
|
341
|
-
});
|
|
342
|
-
var str = macs.map(function (m) {
|
|
343
|
-
var c = m.center;
|
|
344
|
-
var type = m.mpyType;
|
|
345
|
-
var it = Math.round(m.area);
|
|
346
|
-
var js = m.js.map(function (j) {
|
|
347
|
-
return "J = ".concat(j.toFixed(1), " Hz");
|
|
348
|
-
}).join(', ');
|
|
349
|
-
var atomCount = layout === '1H' ? ", ".concat(it, "H") : '';
|
|
350
|
-
var location = type === 'm' ? "".concat(m.mxA, "\u2013").concat(m.mxB) : "".concat(c.toFixed(decimal));
|
|
351
|
-
return m.js.length === 0 ? "".concat(location, " (").concat(type).concat(atomCount, ")") : "".concat(location, " (").concat(type, ", ").concat(js).concat(atomCount, ")");
|
|
352
|
-
}).join(', ');
|
|
353
|
-
var _shift$ref = shift.ref,
|
|
354
|
-
label = _shift$ref.label,
|
|
355
|
-
value = _shift$ref.value,
|
|
356
|
-
name = _shift$ref.name;
|
|
357
|
-
var solvent = label ? "".concat(name.split('(')[0].trim(), " [").concat(value.toFixed(decimal), " ppm], ") : '';
|
|
358
|
-
return "".concat(layout, " NMR (").concat(freqStr).concat(solvent, "ppm) \u03B4 = ").concat(str, ".");
|
|
359
|
-
}
|
|
360
|
-
}, {
|
|
361
|
-
key: "writeMpy",
|
|
362
|
-
value: function writeMpy(_ref7) {
|
|
363
|
-
var layout = _ref7.layout,
|
|
364
|
-
shift = _ref7.shift,
|
|
365
|
-
isAscend = _ref7.isAscend,
|
|
366
|
-
decimal = _ref7.decimal,
|
|
367
|
-
multiplicity = _ref7.multiplicity,
|
|
368
|
-
integration = _ref7.integration;
|
|
369
|
-
if (['1H', '13C', '19F'].indexOf(layout) < 0) return;
|
|
370
|
-
var desc = this.formatMpy({
|
|
371
|
-
multiplicity: multiplicity,
|
|
372
|
-
integration: integration,
|
|
373
|
-
shift: shift,
|
|
374
|
-
isAscend: isAscend,
|
|
375
|
-
decimal: decimal,
|
|
376
|
-
layout: layout
|
|
377
|
-
});
|
|
378
|
-
this.setState({
|
|
379
|
-
desc: desc
|
|
337
|
+
const area = it.area * refFactor / refArea; // eslint-disable-line
|
|
338
|
+
const center = _app.FN.calcMpyCenter(peaks, shiftVal, mpyType);
|
|
339
|
+
const xs = m.peaks.map(p => p.x).sort((a, b) => a - b);
|
|
340
|
+
const [aIdx, bIdx] = isAscend ? [0, xs.length - 1] : [xs.length - 1, 0];
|
|
341
|
+
const mxA = mpyType === 'm' ? (xs[aIdx] - shiftVal).toFixed(decimal) : 0;
|
|
342
|
+
const mxB = mpyType === 'm' ? (xs[bIdx] - shiftVal).toFixed(decimal) : 0;
|
|
343
|
+
return Object.assign({}, m, {
|
|
344
|
+
area,
|
|
345
|
+
center,
|
|
346
|
+
mxA,
|
|
347
|
+
mxB
|
|
380
348
|
});
|
|
349
|
+
}).sort((a, b) => isAscend ? a.center - b.center : b.center - a.center);
|
|
350
|
+
const str = macs.map(m => {
|
|
351
|
+
const c = m.center;
|
|
352
|
+
const type = m.mpyType;
|
|
353
|
+
const it = Math.round(m.area);
|
|
354
|
+
const js = m.js.map(j => `J = ${j.toFixed(1)} Hz`).join(', ');
|
|
355
|
+
const atomCount = layout === '1H' ? `, ${it}H` : '';
|
|
356
|
+
const location = type === 'm' ? `${m.mxA}–${m.mxB}` : `${c.toFixed(decimal)}`;
|
|
357
|
+
return m.js.length === 0 ? `${location} (${type}${atomCount})` : `${location} (${type}, ${js}${atomCount})`;
|
|
358
|
+
}).join(', ');
|
|
359
|
+
const {
|
|
360
|
+
label,
|
|
361
|
+
value,
|
|
362
|
+
name
|
|
363
|
+
} = shift.ref;
|
|
364
|
+
const solvent = label ? `${name.split('(')[0].trim()} [${value.toFixed(decimal)} ppm], ` : '';
|
|
365
|
+
return `${layout} NMR (${freqStr}${solvent}ppm) δ = ${str}.`;
|
|
366
|
+
}
|
|
367
|
+
writeMpy(_ref3) {
|
|
368
|
+
let {
|
|
369
|
+
layout,
|
|
370
|
+
shift,
|
|
371
|
+
isAscend,
|
|
372
|
+
decimal,
|
|
373
|
+
multiplicity,
|
|
374
|
+
integration
|
|
375
|
+
} = _ref3;
|
|
376
|
+
if (!_app.FN.isNmrLayout(layout)) return;
|
|
377
|
+
const desc = this.formatMpy({
|
|
378
|
+
multiplicity,
|
|
379
|
+
integration,
|
|
380
|
+
shift,
|
|
381
|
+
isAscend,
|
|
382
|
+
decimal,
|
|
383
|
+
layout
|
|
384
|
+
});
|
|
385
|
+
this.setState({
|
|
386
|
+
desc
|
|
387
|
+
});
|
|
388
|
+
}
|
|
389
|
+
writePeak(_ref4) {
|
|
390
|
+
let {
|
|
391
|
+
peaks,
|
|
392
|
+
layout,
|
|
393
|
+
shift,
|
|
394
|
+
isAscend,
|
|
395
|
+
decimal,
|
|
396
|
+
isIntensity,
|
|
397
|
+
integration,
|
|
398
|
+
waveLength
|
|
399
|
+
} = _ref4;
|
|
400
|
+
const desc = this.formatPks({
|
|
401
|
+
peaks,
|
|
402
|
+
layout,
|
|
403
|
+
shift,
|
|
404
|
+
isAscend,
|
|
405
|
+
decimal,
|
|
406
|
+
isIntensity,
|
|
407
|
+
integration,
|
|
408
|
+
waveLength
|
|
409
|
+
});
|
|
410
|
+
this.setState({
|
|
411
|
+
desc
|
|
412
|
+
});
|
|
413
|
+
}
|
|
414
|
+
savePeaks(_ref5) {
|
|
415
|
+
let {
|
|
416
|
+
peaks,
|
|
417
|
+
layout,
|
|
418
|
+
shift,
|
|
419
|
+
isAscend,
|
|
420
|
+
decimal,
|
|
421
|
+
analysis,
|
|
422
|
+
isIntensity,
|
|
423
|
+
integration,
|
|
424
|
+
multiplicity,
|
|
425
|
+
waveLength
|
|
426
|
+
} = _ref5;
|
|
427
|
+
const entity = this.loadEntity();
|
|
428
|
+
const {
|
|
429
|
+
features
|
|
430
|
+
} = entity;
|
|
431
|
+
const {
|
|
432
|
+
temperature
|
|
433
|
+
} = entity;
|
|
434
|
+
const {
|
|
435
|
+
maxY,
|
|
436
|
+
minY
|
|
437
|
+
} = Array.isArray(features) ? features[0] : features.editPeak || features.autoPeak;
|
|
438
|
+
const boundary = {
|
|
439
|
+
maxY,
|
|
440
|
+
minY
|
|
441
|
+
};
|
|
442
|
+
const body = _app.FN.peaksBody({
|
|
443
|
+
peaks,
|
|
444
|
+
layout,
|
|
445
|
+
decimal,
|
|
446
|
+
shift,
|
|
447
|
+
isAscend,
|
|
448
|
+
isIntensity,
|
|
449
|
+
boundary,
|
|
450
|
+
waveLength,
|
|
451
|
+
temperature
|
|
452
|
+
});
|
|
453
|
+
/*eslint-disable */
|
|
454
|
+
console.log(analysis);
|
|
455
|
+
console.log(integration);
|
|
456
|
+
console.log(multiplicity);
|
|
457
|
+
if (shift.ref.label) {
|
|
458
|
+
const label = this.rmDollarSign(shift.ref.label);
|
|
459
|
+
alert(`Peaks: ${body}` + '\n' + '- - - - - - - - - - -' + '\n' + `Shift solvent = ${label}, ${shift.ref.value}ppm` + '\n');
|
|
460
|
+
} else {
|
|
461
|
+
alert(`Peaks: ${body}` + '\n');
|
|
381
462
|
}
|
|
382
|
-
|
|
383
|
-
|
|
384
|
-
|
|
385
|
-
|
|
386
|
-
|
|
387
|
-
|
|
388
|
-
|
|
389
|
-
|
|
390
|
-
|
|
391
|
-
|
|
392
|
-
|
|
393
|
-
|
|
394
|
-
|
|
395
|
-
|
|
396
|
-
|
|
397
|
-
|
|
398
|
-
|
|
399
|
-
|
|
400
|
-
|
|
463
|
+
/*eslint-disable */
|
|
464
|
+
}
|
|
465
|
+
|
|
466
|
+
predictOp(_ref6) {
|
|
467
|
+
let {
|
|
468
|
+
multiplicity,
|
|
469
|
+
curveSt
|
|
470
|
+
} = _ref6;
|
|
471
|
+
const {
|
|
472
|
+
curveIdx
|
|
473
|
+
} = curveSt;
|
|
474
|
+
const {
|
|
475
|
+
multiplicities
|
|
476
|
+
} = multiplicity;
|
|
477
|
+
const selectedMultiplicity = multiplicities[curveIdx];
|
|
478
|
+
const {
|
|
479
|
+
stack,
|
|
480
|
+
shift
|
|
481
|
+
} = selectedMultiplicity;
|
|
482
|
+
const targets = stack.map(stk => {
|
|
483
|
+
const {
|
|
484
|
+
mpyType,
|
|
485
|
+
peaks
|
|
486
|
+
} = stk;
|
|
487
|
+
return _app.FN.CalcMpyCenter(peaks, shift, mpyType);
|
|
488
|
+
});
|
|
489
|
+
// console.log(targets)
|
|
490
|
+
const {
|
|
491
|
+
molecule,
|
|
492
|
+
typ
|
|
493
|
+
} = this.state;
|
|
494
|
+
const predictions = {
|
|
495
|
+
running: true
|
|
496
|
+
};
|
|
497
|
+
this.setState({
|
|
498
|
+
predictions
|
|
499
|
+
});
|
|
500
|
+
// simulate fetching...
|
|
501
|
+
const result = typ === 'ir' ? _ir_result.default : _nmr_result.default;
|
|
502
|
+
setTimeout(() => {
|
|
401
503
|
this.setState({
|
|
402
|
-
|
|
504
|
+
predictions: result
|
|
403
505
|
});
|
|
506
|
+
}, 2000);
|
|
507
|
+
}
|
|
508
|
+
updatInput(e) {
|
|
509
|
+
const molecule = e.target.value;
|
|
510
|
+
this.setState({
|
|
511
|
+
molecule
|
|
512
|
+
});
|
|
513
|
+
}
|
|
514
|
+
render() {
|
|
515
|
+
const {
|
|
516
|
+
desc,
|
|
517
|
+
predictions,
|
|
518
|
+
molecule,
|
|
519
|
+
typ
|
|
520
|
+
} = this.state;
|
|
521
|
+
const entity = this.loadEntity();
|
|
522
|
+
const qDescVal = this.loadQuill();
|
|
523
|
+
const multiEntities = this.loadMultiEntities();
|
|
524
|
+
let operations = [{
|
|
525
|
+
name: 'write peaks',
|
|
526
|
+
value: this.writePeak
|
|
527
|
+
}, {
|
|
528
|
+
name: 'save',
|
|
529
|
+
value: this.savePeaks
|
|
530
|
+
}].filter(r => r.value);
|
|
531
|
+
if (_app.FN.isNmrLayout(entity.layout)) {
|
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532
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operations = [{
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533
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name: 'write multiplicity',
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value: this.writeMpy
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}, ...operations];
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}
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var features = entity.features;
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var _ref10 = Array.isArray(features) ? features[0] : features.editPeak || features.autoPeak,
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maxY = _ref10.maxY,
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minY = _ref10.minY;
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var boundary = {
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minY: minY
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};
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var body = _app.FN.peaksBody({
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peaks: peaks,
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layout: layout,
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decimal: decimal,
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shift: shift,
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isAscend: isAscend,
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isIntensity: isIntensity,
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boundary: boundary
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});
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/*eslint-disable */
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console.log(analysis);
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|
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console.log(integration);
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|
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console.log(multiplicity);
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if (shift.ref.label) {
|
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|
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var label = this.rmDollarSign(shift.ref.label);
|
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|
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alert("Peaks: ".concat(body) + '\n' + '- - - - - - - - - - -' + '\n' + "Shift solvent = ".concat(label, ", ").concat(shift.ref.value, "ppm") + '\n');
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|
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} else {
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|
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alert("Peaks: ".concat(body) + '\n');
|
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537
|
+
const refreshCb = () => alert('Refresch simulation!');
|
|
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|
+
const forecast = {
|
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539
|
+
btnCb: this.predictOp,
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|
+
refreshCb,
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|
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inputCb: this.updatInput,
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|
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molecule: molecule,
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|
+
predictions
|
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|
+
};
|
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545
|
+
const molSvg = ['nmr 1h', 'ir'].indexOf(typ) >= 0 ? _phenylalanin.default.path : '';
|
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|
+
const others = this.loadOthers();
|
|
547
|
+
return /*#__PURE__*/_react.default.createElement("div", {
|
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|
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style: {
|
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|
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width: Math.round(window.innerWidth * 0.96)
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}
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key: "predictOp",
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value: function predictOp(_ref11) {
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var _this3 = this;
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|
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var multiplicity = _ref11.multiplicity;
|
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|
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var stack = multiplicity.stack,
|
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|
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shift = multiplicity.shift;
|
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|
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var targets = stack.map(function (stk) {
|
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|
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var mpyType = stk.mpyType,
|
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|
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peaks = stk.peaks;
|
|
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|
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return _app.FN.CalcMpyCenter(peaks, shift, mpyType);
|
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|
-
});
|
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459
|
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// console.log(targets)
|
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|
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var _this$state2 = this.state,
|
|
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|
-
molecule = _this$state2.molecule,
|
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|
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typ = _this$state2.typ;
|
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|
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var predictions = {
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|
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running: true
|
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|
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};
|
|
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|
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this.setState({
|
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|
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predictions: predictions
|
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|
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});
|
|
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|
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// simulate fetching...
|
|
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|
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var result = typ === 'ir' ? _ir_result.default : _nmr_result.default;
|
|
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|
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setTimeout(function () {
|
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|
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_this3.setState({
|
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|
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predictions: result
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|
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});
|
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|
-
}, 2000);
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|
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}
|
|
477
|
-
}, {
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|
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|
-
key: "updatInput",
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|
-
value: function updatInput(e) {
|
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|
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var molecule = e.target.value;
|
|
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|
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this.setState({
|
|
482
|
-
molecule: molecule
|
|
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|
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});
|
|
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|
-
}
|
|
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|
-
}, {
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|
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|
-
key: "render",
|
|
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|
-
value: function render() {
|
|
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|
-
var _this$state3 = this.state,
|
|
489
|
-
desc = _this$state3.desc,
|
|
490
|
-
predictions = _this$state3.predictions,
|
|
491
|
-
molecule = _this$state3.molecule,
|
|
492
|
-
typ = _this$state3.typ;
|
|
493
|
-
var entity = this.loadEntity();
|
|
494
|
-
var qDescVal = this.loadQuill();
|
|
495
|
-
var multiEntities = this.loadMultiEntities();
|
|
496
|
-
var operations = [{
|
|
497
|
-
name: 'write peaks',
|
|
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|
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value: this.writePeak
|
|
499
|
-
}, {
|
|
500
|
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name: 'save',
|
|
501
|
-
value: this.savePeaks
|
|
502
|
-
}].filter(function (r) {
|
|
503
|
-
return r.value;
|
|
504
|
-
});
|
|
505
|
-
if (['1H', '13C', '19F', '31P', '15N', '29Si'].indexOf(entity.layout) >= 0) {
|
|
506
|
-
operations = [{
|
|
507
|
-
name: 'write multiplicity',
|
|
508
|
-
value: this.writeMpy
|
|
509
|
-
}].concat((0, _toConsumableArray2.default)(operations));
|
|
551
|
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}, /*#__PURE__*/_react.default.createElement("div", {
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|
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|
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|
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margin:
|
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689
|
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|
|
690
|
-
|
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691
|
-
|
|
692
|
-
|
|
693
|
-
|
|
694
|
-
|
|
555
|
+
}, /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
556
|
+
variant: "contained",
|
|
557
|
+
style: {
|
|
558
|
+
margin: '0 10px 0 10px'
|
|
559
|
+
},
|
|
560
|
+
onClick: this.onClick('nmr 1h')
|
|
561
|
+
}, "NMR 1H"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
562
|
+
variant: "contained",
|
|
563
|
+
style: {
|
|
564
|
+
margin: '0 10px 0 10px'
|
|
565
|
+
},
|
|
566
|
+
onClick: this.onClick('nmr 13c')
|
|
567
|
+
}, "NMR 13C"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
568
|
+
variant: "contained",
|
|
569
|
+
style: {
|
|
570
|
+
margin: '0 10px 0 10px'
|
|
571
|
+
},
|
|
572
|
+
onClick: this.onClick('nmr 13c dept')
|
|
573
|
+
}, "NMR 13C DEPT"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
574
|
+
variant: "contained",
|
|
575
|
+
style: {
|
|
576
|
+
margin: '0 10px 0 10px'
|
|
577
|
+
},
|
|
578
|
+
onClick: this.onClick('nmr 19f')
|
|
579
|
+
}, "NMR 19F"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
580
|
+
variant: "contained",
|
|
581
|
+
style: {
|
|
582
|
+
margin: '0 10px 0 10px'
|
|
583
|
+
},
|
|
584
|
+
onClick: this.onClick('nmr 31p')
|
|
585
|
+
}, "NMR 31P"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
586
|
+
variant: "contained",
|
|
587
|
+
style: {
|
|
588
|
+
margin: '0 10px 0 10px'
|
|
589
|
+
},
|
|
590
|
+
onClick: this.onClick('nmr 15n')
|
|
591
|
+
}, "NMR 15N"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
592
|
+
variant: "contained",
|
|
593
|
+
style: {
|
|
594
|
+
margin: '0 10px 0 10px'
|
|
595
|
+
},
|
|
596
|
+
onClick: this.onClick('nmr 29si')
|
|
597
|
+
}, "NMR 29Si"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
598
|
+
variant: "contained",
|
|
599
|
+
style: {
|
|
600
|
+
margin: '0 10px 0 10px'
|
|
601
|
+
},
|
|
602
|
+
onClick: this.onClick('ir')
|
|
603
|
+
}, "IR"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
604
|
+
variant: "contained",
|
|
605
|
+
style: {
|
|
606
|
+
margin: '0 10px 0 10px'
|
|
607
|
+
},
|
|
608
|
+
onClick: this.onClick('raman')
|
|
609
|
+
}, "RAMAN"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
610
|
+
variant: "contained",
|
|
611
|
+
style: {
|
|
612
|
+
margin: '0 10px 0 10px'
|
|
613
|
+
},
|
|
614
|
+
onClick: this.onClick('uv/vis')
|
|
615
|
+
}, "UV/VIS"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
616
|
+
variant: "contained",
|
|
617
|
+
style: {
|
|
618
|
+
margin: '0 10px 0 10px'
|
|
619
|
+
},
|
|
620
|
+
onClick: this.onClick('hplc uv/vis')
|
|
621
|
+
}, "HPLC UV/VIS"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
622
|
+
variant: "contained",
|
|
623
|
+
style: {
|
|
624
|
+
margin: '0 10px 0 10px'
|
|
625
|
+
},
|
|
626
|
+
onClick: this.onClick('tga')
|
|
627
|
+
}, "TGA"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
628
|
+
variant: "contained",
|
|
629
|
+
style: {
|
|
630
|
+
margin: '0 10px 0 10px'
|
|
631
|
+
},
|
|
632
|
+
onClick: this.onClick('xrd')
|
|
633
|
+
}, "XRD"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
634
|
+
variant: "contained",
|
|
635
|
+
style: {
|
|
636
|
+
margin: '0 10px 0 10px'
|
|
637
|
+
},
|
|
638
|
+
onClick: this.onClick('cyclic volta')
|
|
639
|
+
}, "CV"), /*#__PURE__*/_react.default.createElement(_Button.default, {
|
|
640
|
+
variant: "contained",
|
|
641
|
+
style: {
|
|
642
|
+
margin: '0 10px 0 10px'
|
|
643
|
+
},
|
|
644
|
+
onClick: this.onClick('cds')
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645
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}, "CDS"), /*#__PURE__*/_react.default.createElement(_Button.default, {
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646
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+
variant: "contained",
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647
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style: {
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648
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+
margin: '0 10px 0 10px'
|
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649
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+
},
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650
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onClick: this.onClick('sec')
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651
|
+
}, "SEC"), /*#__PURE__*/_react.default.createElement(_Button.default, {
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652
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+
variant: "contained",
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653
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style: {
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654
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+
margin: '0 10px 0 10px'
|
|
655
|
+
},
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656
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onClick: this.onClick('aif')
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657
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+
}, "SORPTION-DESORPTION"), /*#__PURE__*/_react.default.createElement(_Button.default, {
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658
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variant: "contained",
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659
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style: {
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660
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+
margin: '0 10px 0 10px'
|
|
661
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+
},
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662
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onClick: this.onClick('emissions')
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663
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+
}, "EMISSIONS"), /*#__PURE__*/_react.default.createElement(_Button.default, {
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664
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+
variant: "contained",
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665
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+
style: {
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666
|
+
margin: '0 10px 0 10px'
|
|
667
|
+
},
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668
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onClick: this.onClick('dls acf')
|
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669
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}, "DLS ACF"), /*#__PURE__*/_react.default.createElement(_Button.default, {
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670
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+
variant: "contained",
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671
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style: {
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672
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+
margin: '0 10px 0 10px'
|
|
673
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+
},
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674
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onClick: this.onClick('dls intensity')
|
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675
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}, "DLS intensity"), /*#__PURE__*/_react.default.createElement(_Button.default, {
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676
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+
variant: "contained",
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677
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style: {
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678
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+
margin: '0 10px 0 10px'
|
|
679
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+
},
|
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680
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+
onClick: this.onClick('ms')
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681
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}, "MS"), /*#__PURE__*/_react.default.createElement(_Button.default, {
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682
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variant: "contained",
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683
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style: {
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684
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margin: '0 10px 0 10px'
|
|
685
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+
},
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686
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onClick: this.onClick('multi')
|
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687
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}, "Multi NMR"), /*#__PURE__*/_react.default.createElement(_Button.default, {
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688
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variant: "contained",
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689
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style: {
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690
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+
margin: '0 10px 0 10px'
|
|
691
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+
},
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692
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onClick: this.onClick('multi ir')
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693
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}, "Multi IR"), /*#__PURE__*/_react.default.createElement(_Button.default, {
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694
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variant: "contained",
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695
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style: {
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696
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+
margin: '0 10px 0 10px'
|
|
697
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+
},
|
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698
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onClick: this.onClick('multi hplc')
|
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699
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}, "Multi HPLC"), /*#__PURE__*/_react.default.createElement(_Button.default, {
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700
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variant: "contained",
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701
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style: {
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702
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+
margin: '0 10px 0 10px'
|
|
703
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},
|
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704
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onClick: this.onClick('multi xrd')
|
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705
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}, "Multi XRD")), /*#__PURE__*/_react.default.createElement(_app.SpectraEditor, {
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706
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entity: entity,
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707
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multiEntities: multiEntities,
|
|
708
|
+
others: others,
|
|
709
|
+
editorOnly: false,
|
|
710
|
+
canChangeDescription: true,
|
|
711
|
+
onDescriptionChanged: this.onDescriptionChanged,
|
|
712
|
+
molSvg: molSvg,
|
|
713
|
+
userManualLink: {
|
|
714
|
+
cv: "https://www.chemotion.net/chemotionsaurus/docs/eln/chemspectra/cvanalysis"
|
|
715
|
+
},
|
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716
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forecast: forecast,
|
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717
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operations: operations
|
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718
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}), /*#__PURE__*/_react.default.createElement("div", null, /*#__PURE__*/_react.default.createElement("span", null, "Description Changed"), /*#__PURE__*/_react.default.createElement(_reactQuill.default, {
|
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719
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+
className: 'card-sv-quill',
|
|
720
|
+
value: this.state.descChanged,
|
|
721
|
+
modules: {
|
|
722
|
+
toolbar: false
|
|
723
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+
},
|
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724
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readOnly: true
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725
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})), /*#__PURE__*/_react.default.createElement(_Grid.default, {
|
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726
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container: true
|
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727
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}, /*#__PURE__*/_react.default.createElement(_Grid.default, {
|
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728
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item: true,
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729
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xs: 10
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730
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}, /*#__PURE__*/_react.default.createElement(_InputBase.default, {
|
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731
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style: {
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732
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margin: '0 0 0 63px'
|
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733
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},
|
|
734
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placeholder: "Description",
|
|
735
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multiline: true,
|
|
736
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fullWidth: true,
|
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737
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rows: "2",
|
|
738
|
+
margin: "dense",
|
|
739
|
+
value: desc
|
|
740
|
+
}))));
|
|
741
|
+
}
|
|
742
|
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}
|
|
743
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|
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744
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+
// - - - DOM - - -
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695
745
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